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在B3LYP/6-31G水平上研究了含亚胺和胆甾烯基不对称液晶二聚体的几何结构、电子吸收光谱和二阶非线性光学性质。研究结果表明,该类化合物分子的最强电子跃迁主要源于分子HOMO→LUMO的π→π*跃迁,对应的最大吸收波长位于337~349 nm范围,属于近紫外区。减小分子的中心柔性间隔基的长度和提高端接基的吸电子能力可以增强该类液晶的二阶非光学性质。
The geometries, electron absorption spectra and second-order nonlinear optical properties of imine-containing and cholesteryl-asymmetric liquid crystal dimers were studied at B3LYP / 6-31G level. The results show that the strongest electron transition of these compounds is mainly due to the π → π * transition from HOMO → LUMO, and the corresponding maximum absorption wavelength lies in the range of 337 ~ 349 nm, belonging to the near ultraviolet region. Reducing the length of the central flexible spacer of the molecule and increasing the electron-withdrawing ability of the terminal group can enhance the second-order non-optical properties of the liquid crystal.